4-aminocyclohexan-1-one

• ChemBase ID: 797813
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1(=O)CCC(CC1)N
• Canonical SMILES: NC1CCC(=O)CC1
• InChI: InChI=1S/C6H11NO/c7-5-1-3-6(8)4-2-5/h5H,1-4,7H2
• InChIKey: OTCYOBLTAQTFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocyclohexan-1-one
• IUPAC Traditional name: 4-aminocyclohexan-1-one
• Synonyms: 4-Amino-cyclohexanone

Database IDs

• CAS Number: 87976-86-1

CALCULATED PROPERTIES

• Acid pKa: 18.76317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0248878
• LogD (pH = 7.4): -2.4910386
• Log P: -0.005406059
• Molar Refractivity: 31.5744 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%